PDB Chemical Component SCV

Ideal Model

Chemical Description

Name N6-[(1S)-2-{[(1R)-1-CARBOXY-2-METHYLPROPYL]OXY}-1-(MERCAPTOCARBONYL)-2-OXOETHYL]-6-OXO-L-LYSINE
Synonyms L-D-(A-AMINOADIPOYL)-L-(B-OXO)-CYSTEINE
Formula C14 H22 N2 O8 S
Formal charge 0
Molecular weight 378.398 g/mol
Component type NON-POLYMER

Chemical features

Atom count 47
Chiral atom count 3
Chiral atoms C2 C7 C10
Bond count 46
Aromatic bond count 0

Chemical Identifiers

Systematic name (ACDLabs) N~6~-[(1R)-2-{[(1R)-1-carboxy-2-methylpropyl]oxy}-2-oxo-1-(sulfanylcarbonyl)ethyl]-6-oxo-L-lysine
Systematic name (OpenEye OEToolkits) (2S)-2-amino-6-[[(2R)-1-[(2R)-1-hydroxy-3-methyl-1-oxo-butan-2-yl]oxy-1,3-dioxo-3-sulfanyl-propan-2-yl]amino]-6-oxo-hexanoic acid

Chemical Descriptors

Stereo SMILES (CACTVS) CC(C)[C@@H](OC(=O)[C@@H](NC(=O)CCC[C@H](N)C(O)=O)C(S)=O)C(O)=O
SMILES (CACTVS) CC(C)[CH](OC(=O)[CH](NC(=O)CCC[CH](N)C(O)=O)C(S)=O)C(O)=O
Stereo SMILES (OpenEye) CC(C)[C@H](C(=O)O)OC(=O)[C@H](C(=O)S)NC(=O)CCC[C@@H](C(=O)O)N
InChI descriptor InChI=1/C14H22N2O8S/c1-6(2)10(12(20)21)24-13(22)9(14(23)25)16-8(17)5-3-4-7(15)11(18)19/h6-7,9-10H,3-5,15H2,1-2H3,(H,16,17)(H,18,19)(H,20,21)(H,23,25)/t7-,9+,10+/m0/s1/f/h16,18,20,25H
InChIKey descriptor INECXHJFYVKZHW-XLMRCSORDM

Status Information

Last modified 2008-10-14
Created 2001-04-20
Release status REL
Model PDB code 1HB2
Processing site EBI